@MOLECULE 178353 78 83 1 SMALL USER_CHARGES @ATOM 1 F1 -1.1884 2.8600 -8.4125 F 1 noname -0.1579 2 C1 -0.0063 2.6773 -7.9008 C.2 1 noname 0.0542 3 C2 0.9465 1.9427 -8.5971 C.2 1 noname 0.0417 4 C3 0.3040 3.2168 -6.6579 C.2 1 noname 0.0296 5 N1 0.6473 1.4227 -9.7953 N.3 1 noname -0.1114 6 C4 2.2095 1.7475 -8.0504 C.2 1 noname -0.0111 7 C5 1.5670 3.0216 -6.1113 C.2 1 noname -0.0137 8 C6 1.6091 1.2601 -10.7141 C.2 1 noname 0.1217 9 C7 2.5197 2.2870 -6.8075 C.2 1 noname -0.0241 10 C8 1.8773 3.5610 -4.8683 C.2 1 noname 0.0740 11 O1 2.7853 1.5935 -10.4535 O.2 1 noname -0.2542 12 N2 1.3100 0.7401 -11.9123 N.3 1 noname -0.1257 13 N3 0.9279 3.7388 -3.9164 N.2 1 noname -0.2347 14 C9 3.1799 3.9438 -4.5444 C.2 1 noname 0.0430 15 C10 2.2717 0.5775 -12.8311 C.2 1 noname -0.0156 16 C11 1.1641 4.2641 -2.6765 C.2 1 noname 0.1041 17 C12 4.1705 3.7525 -5.6155 C.2 1 noname 0.0384 18 C13 3.4832 4.4435 -3.2547 C.2 1 noname 0.1077 19 C14 1.9614 0.0380 -14.0740 C.2 1 noname 0.0103 20 C15 3.5796 0.9482 -12.5413 C.2 1 noname -0.0305 21 N4 2.4569 4.5833 -2.3534 N.2 1 noname -0.2059 22 N5 0.0815 4.4590 -1.8217 N.3 1 noname -0.0527 23 O2 4.3666 2.6687 -6.2066 O.2 1 noname -0.2883 24 N6 4.9005 4.9954 -5.9032 N.3 1 noname -0.0608 25 O3 4.7740 4.7306 -2.7975 O.3 1 noname -0.2253 26 C16 2.9591 -0.1306 -15.0271 C.2 1 noname 0.0553 27 C17 4.5773 0.7796 -13.4944 C.2 1 noname 0.0073 28 C18 -1.1900 4.8989 -2.4124 C.3 1 noname 0.0325 29 C19 0.2209 4.1788 -0.3847 C.3 1 noname 0.0325 30 C20 6.0731 4.9643 -5.0275 C.3 1 noname 0.0353 31 C21 4.5471 6.0019 -6.8253 C.3 1 noname 0.0034 32 C22 5.7109 5.5011 -3.6068 C.3 1 noname 0.0843 33 O4 2.6577 -0.6545 -16.2343 O.3 1 noname -0.2620 34 C23 4.2670 0.2401 -14.7373 C.2 1 noname 0.0469 35 C24 -2.1946 5.4909 -1.3527 C.3 1 noname 0.0713 36 C25 -0.9269 4.8553 0.4674 C.3 1 noname 0.0713 37 C26 5.1693 5.6873 -8.1871 C.3 1 noname -0.0519 38 C27 6.9946 5.7421 -2.8100 C.3 1 noname -0.0342 39 C28 4.9942 6.8275 -3.8674 C.3 1 noname -0.0342 40 C29 2.3084 0.3905 -17.1300 C.3 1 noname 0.0424 41 F2 5.2007 0.0823 -15.6294 F 1 noname -0.1561 42 O5 -1.4261 6.0153 -0.2447 O.3 1 noname -0.3721 43 C30 -3.0499 4.4164 -0.6571 C.3 1 noname -0.0229 44 C31 -2.2051 3.9995 0.5658 C.3 1 noname -0.0229 45 H1 -0.4431 3.7928 -6.1119 H 1 noname 0.0660 46 H2 -0.3030 1.1533 -10.0059 H 1 noname 0.1386 47 H3 2.9566 1.1715 -8.5964 H 1 noname 0.0640 48 H4 3.5102 2.1339 -6.3788 H 1 noname 0.0630 49 H5 0.3596 0.4707 -12.1229 H 1 noname 0.1385 50 H6 0.9358 -0.2527 -14.3013 H 1 noname 0.0668 51 H7 3.8229 1.3712 -11.5666 H 1 noname 0.0640 52 H8 5.6029 1.0703 -13.2671 H 1 noname 0.0654 53 H9 -0.9148 5.7103 -3.0861 H 1 noname 0.0462 54 H10 -1.6385 3.9886 -2.8102 H 1 noname 0.0462 55 H11 0.1013 3.0988 -0.2975 H 1 noname 0.0462 56 H12 1.1622 4.6477 -0.0983 H 1 noname 0.0462 57 H13 6.3311 3.9100 -4.9269 H 1 noname 0.0465 58 H14 6.7849 5.6596 -5.4723 H 1 noname 0.0465 59 H15 3.4635 5.9357 -6.9233 H 1 noname 0.0433 60 H16 5.0051 6.9150 -6.4452 H 1 noname 0.0433 61 H17 -2.8033 6.2486 -1.8462 H 1 noname 0.0616 62 H18 -0.5079 5.1032 1.4427 H 1 noname 0.0616 63 H19 5.2293 4.6069 -8.3183 H 1 noname 0.0243 64 H20 4.5515 6.1154 -8.9765 H 1 noname 0.0243 65 H21 6.1705 6.1154 -8.2368 H 1 noname 0.0243 66 H22 6.7736 5.7006 -1.7435 H 1 noname 0.0260 67 H23 7.7267 4.9740 -3.0595 H 1 noname 0.0260 68 H24 7.3983 6.7234 -3.0595 H 1 noname 0.0260 69 H25 4.7408 7.2965 -2.9167 H 1 noname 0.0260 70 H26 5.6487 7.4885 -4.4356 H 1 noname 0.0260 71 H27 4.0827 6.6424 -4.4356 H 1 noname 0.0260 72 H28 2.0136 1.2727 -16.5617 H 1 noname 0.0535 73 H29 3.1659 0.6326 -17.7579 H 1 noname 0.0535 74 H30 1.4777 0.0684 -17.7579 H 1 noname 0.0535 75 H31 -3.9574 4.8964 -0.2908 H 1 noname 0.0294 76 H32 -3.1189 3.5587 -1.3261 H 1 noname 0.0294 77 H33 -1.9180 2.9564 0.4328 H 1 noname 0.0294 78 H34 -2.7427 4.3066 1.4629 H 1 noname 0.0294 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 1 35 26 34 2 36 27 34 1 37 28 35 1 38 29 36 1 39 30 32 1 40 31 37 1 41 32 38 1 42 32 39 1 43 33 40 1 44 34 41 1 45 35 42 1 46 35 43 1 47 36 44 1 48 36 42 1 49 43 44 1 50 4 45 1 51 5 46 1 52 6 47 1 53 9 48 1 54 12 49 1 55 19 50 1 56 20 51 1 57 27 52 1 58 28 53 1 59 28 54 1 60 29 55 1 61 29 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 35 61 1 67 36 62 1 68 37 63 1 69 37 64 1 70 37 65 1 71 38 66 1 72 38 67 1 73 38 68 1 74 39 69 1 75 39 70 1 76 39 71 1 77 40 72 1 78 40 73 1 79 40 74 1 80 43 75 1 81 43 76 1 82 44 77 1 83 44 78 1 @SUBSTRUCTURE 1 noname 1